WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C15H15NO2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-785.810284584 Hartree
ZPE	0.268203 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-785.525451 Hartree
Enthalpy	-785.524506 Hartree
Free Energy	-785.588413 Hartree
Cv	63.063 cal/mol-K
Entropy	134.504 cal/mol-K
Dipole Moment	3.8137 Debye
Server	batch (321111)
CPU time	19746 sec

Step	Energy
0	-785.676458472
1	-785.749595862
2	-785.796032278
3	-785.804837771
4	-785.806402850
5	-785.806677293
6	-785.806800327
7	-785.806946299
8	-785.806827322
9	-785.806887941
10	-785.807052185
11	-785.806789128
12	-785.807637498
13	-785.790639041
14	-785.807665209
15	-785.808296155
16	-785.809350298
17	-785.809771120
18	-785.809974913
19	-785.810224802
20	-785.810261857
21	-785.810278835
22	-785.810279907
23	-785.810280147
24	-785.810280399
25	-785.810280668
26	-785.810281050
27	-785.810281458
28	-785.810282062
29	-785.810283714
30	-785.810284527
31	-785.810284584
32	-785.810284584
33	-785.810284584
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.44432	0.04817732940
b	0.14717	0.00490906279
c	0.13569	0.00452613121

Atom	Symbol	Charge
1	C	-0.213904
2	O	-0.554438
3	C	0.353458
4	C	0.227132
5	C	0.089214
6	C	-0.176549
7	C	-0.142129
8	C	-0.198318
9	H	0.135549
10	H	0.130750
11	H	0.156992
12	C	0.048670
13	N	-0.484366
14	C	0.274299
15	C	-0.155364
16	C	-0.195331
17	C	0.181905
18	C	-0.187999
19	C	-0.149791
20	H	0.132361
21	H	0.120058
22	C	-0.529967
23	H	0.156073
24	H	0.153917
25	H	0.163561
26	H	0.119957
27	H	0.131155
28	H	0.147585
29	O	-0.656001
30	H	0.429238
31	H	0.172661
32	H	0.159872
33	H	0.159749

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	26.8987	0.1925
2	A	33.6715	1.4520
3	A	36.6922	1.6123
4	A	46.7031	1.0026
5	A	68.4043	1.4610
6	A	108.4226	2.3987
7	A	149.1328	1.8134
8	A	186.4299	3.1632
9	A	189.6809	0.7243
10	A	223.9019	2.2561
11	A	229.6134	2.3830
12	A	250.3648	0.7398
13	A	280.3506	6.9667
14	A	324.4499	5.9742
15	A	339.3435	1.8224
16	A	360.5399	3.4716
17	A	381.6299	2.5133
18	A	424.2181	1.8380
19	A	466.6129	4.1611
20	A	471.1433	101.5339
21	A	485.7399	4.2967
22	A	520.1641	2.9160
23	A	532.7758	10.1731
24	A	550.5079	2.9384
25	A	579.3916	9.5235
26	A	592.0284	5.4281
27	A	633.6187	2.8860
28	A	657.4084	0.1165
29	A	716.3186	5.9668
30	A	729.3358	7.9316
31	A	738.4467	23.5587
32	A	785.6230	31.6859
33	A	804.1526	11.1573
34	A	836.3091	22.1047
35	A	844.9727	5.5925
36	A	849.8289	11.9424
37	A	887.9061	5.7484
38	A	892.4326	0.2126
39	A	944.3029	36.0931
40	A	954.8722	5.4121
41	A	966.1473	0.4520
42	A	967.6526	2.8428
43	A	1014.1442	3.8835
44	A	1023.7886	3.3560
45	A	1035.5484	1.9541
46	A	1074.1443	16.7881
47	A	1105.6314	19.0187
48	A	1122.2241	78.2983
49	A	1146.3659	6.7317
50	A	1186.8048	0.7038
51	A	1197.3366	18.3488
52	A	1205.0569	7.7484
53	A	1221.0853	4.0384
54	A	1239.0733	11.7307
55	A	1244.0208	53.6159
56	A	1268.0455	111.9555
57	A	1280.3487	62.6027
58	A	1301.8966	257.7784
59	A	1329.6752	111.0461
60	A	1337.7079	30.7446
61	A	1347.5774	1.9486
62	A	1419.8385	47.8996
63	A	1424.5831	28.4154
64	A	1443.1274	2.4214
65	A	1458.6124	0.5474
66	A	1498.2828	75.7932
67	A	1517.5894	5.2982
68	A	1518.7722	7.3296
69	A	1522.7233	13.8489
70	A	1523.4441	66.0911
71	A	1527.2381	100.2024
72	A	1538.9154	1.9664
73	A	1555.4600	47.5255
74	A	1619.0414	2.7033
75	A	1643.3283	70.3456
76	A	1659.0735	11.6229
77	A	1673.0339	15.4097
78	A	1697.9443	97.7891
79	A	3033.5374	64.9099
80	A	3037.1358	49.2921
81	A	3088.3831	27.3353
82	A	3092.9681	24.2508
83	A	3095.1517	37.7073
84	A	3121.3653	17.6540
85	A	3162.2934	24.2001
86	A	3174.2338	20.7448
87	A	3175.6311	30.0498
88	A	3199.1768	10.4962
89	A	3199.9616	11.5531
90	A	3209.1712	10.1248
91	A	3222.0655	11.1598
92	A	3231.8259	6.7893
93	A	3695.0034	134.6610
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE'